[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone

C13H17N3O4 — CID 115936406

IUPAC[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
SMILESCNc1c(C(=O)N2CCOC(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-8-15(6-7-20-9)13(17)10-4-3-5-11(16(18)19)12(10)14-2/h3-5,9,14H,6-8H2,1-2H3
InChIKeyAZLFVIQJBCNJSR-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.50
Rot. Bonds3

About [2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone

[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone (PubChem CID 115936406) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
PubChem CID115936406
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone
SMILESCNc1c(C(=O)N2CCOC(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-8-15(6-7-20-9)13(17)10-4-3-5-11(16(18)19)12(10)14-2/h3-5,9,14H,6-8H2,1-2H3
InChIKeyAZLFVIQJBCNJSR-UHFFFAOYSA-N
XLogP1.50
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
CID 104773461
4-[2-(methylamino)-3-nitrobenzoyl]morpholine-2-carbonitrile
CID 115936878
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936545
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
4-(2-hydrazinyl-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115937240
[2-(1-aminoethyl)morpholin-4-yl]-(2-nitrophenyl)methanone
CID 81484249
(2-amino-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 115678605
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
(2-hydroxy-3-methylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 42928657

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone?
The IUPAC name of [2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone (CID 115936406) is [2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone.
What is the SMILES notation for [2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone?
The canonical SMILES for [2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone is CNc1c(C(=O)N2CCOC(C)C2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone?
The InChIKey is AZLFVIQJBCNJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-8-15(6-7-20-9)13(17)10-4-3-5-11(16(18)19)12(10)14-2/h3-5,9,14H,6-8H2,1-2H3.
What are the key properties of [2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone?
[2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-3-nitrophenyl]-(2-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 115936406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).